({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[3-(4-fluorophenoxy)propyl]methylamine

• ChemBase编号: 640550
• 分子式: C16H17ClFN3OS
• 平均质量: 353.8420832
• 单一同位素质量: 353.07648908
• SMILES: n1c2n(c(c1Cl)CN(CCCOc1ccc(F)cc1)C)ccs2
• Canonical SMILES: CN(Cc1c(Cl)nc2n1ccs2)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C16H17ClFN3OS/c1-20(7-2-9-22-13-5-3-12(18)4-6-13)11-14-15(17)19-16-21(14)8-10-23-16/h3-6,8,10H,2,7,9,11H2,1H3
• InChIKey: BSWVNFRGBAXJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[3-(4-fluorophenoxy)propyl]methylamine
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[3-(4-fluorophenoxy)propyl]methylamine
• 别名: N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.898925
• LogD (pH = 7.4): 3.2029529
• Log P: 3.3255818
• 摩尔折射率: 103.4327 cm^3
• 极化性: 34.647236 Å^3
• 极化表面积: 29.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.38
• 极化表面积: 29.77 Å^2
• 可自由旋转的化学键: 7